diff --git a/src/EXTRA-COMPUTE/compute_hma.cpp b/src/EXTRA-COMPUTE/compute_hma.cpp index b74280a8e5..09a2840906 100644 --- a/src/EXTRA-COMPUTE/compute_hma.cpp +++ b/src/EXTRA-COMPUTE/compute_hma.cpp @@ -116,7 +116,7 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : computeU = computeP = computeCv = -1; returnAnharmonic = 0; size_vector = 0; - memory->create(extlist, 3, "hma:extlist"); + extlist = new int[3]; for (int iarg=4; iarg-1) continue; @@ -145,20 +145,11 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : } } - if (size_vector == 0) { - error->all(FLERR,"Illegal compute hma command"); - } - if (size_vector<3) { - memory->grow(extlist, size_vector, "hma:extlist"); - } - memory->create(vector, size_vector, "hma:vector"); + if (size_vector == 0) error->all(FLERR,"Illegal compute hma command"); + vector = new double[size_vector]; - if (computeU>-1 || computeCv>-1) { - peflag = 1; - } - if (computeP>-1) { - pressflag = 1; - } + if (computeU>-1 || computeCv>-1) peflag = 1; + if (computeP>-1) pressflag = 1; nmax = 0; } @@ -170,10 +161,11 @@ ComputeHMA::~ComputeHMA() // check nfix in case all fixes have already been deleted if (modify->nfix) modify->delete_fix(id_fix); - delete [] id_fix; - delete [] id_temp; - memory->destroy(extlist); - memory->destroy(vector); + delete[] id_fix; + delete[] id_temp; + delete[] extlist; + delete[] vector; + memory->destroy(deltaR); } diff --git a/src/TALLY/compute_force_tally.cpp b/src/TALLY/compute_force_tally.cpp index bc9a79713b..8216269fe0 100644 --- a/src/TALLY/compute_force_tally.cpp +++ b/src/TALLY/compute_force_tally.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,28 +13,26 @@ #include "compute_force_tally.h" -#include #include "atom.h" -#include "group.h" -#include "pair.h" -#include "update.h" -#include "memory.h" +#include "comm.h" #include "error.h" #include "force.h" -#include "comm.h" +#include "group.h" +#include "memory.h" +#include "pair.h" +#include "update.h" +#include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -ComputeForceTally::ComputeForceTally(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg) +ComputeForceTally::ComputeForceTally(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg < 4) error->all(FLERR,"Illegal compute force/tally command"); + if (narg < 4) error->all(FLERR, "Illegal compute force/tally command"); igroup2 = group->find(arg[3]); - if (igroup2 == -1) - error->all(FLERR,"Could not find compute force/tally second group ID"); + if (igroup2 == -1) error->all(FLERR, "Could not find compute force/tally second group ID"); groupbit2 = group->bitmask[igroup2]; scalar_flag = 1; @@ -46,7 +43,7 @@ ComputeForceTally::ComputeForceTally(LAMMPS *lmp, int narg, char **arg) : comm_reverse = size_peratom_cols = 3; extscalar = 1; - peflag = 1; // we need Pair::ev_tally() to be run + peflag = 1; // we need Pair::ev_tally() to be run did_setup = invoked_peratom = invoked_scalar = -1; nmax = -1; @@ -68,17 +65,16 @@ ComputeForceTally::~ComputeForceTally() void ComputeForceTally::init() { if (force->pair == nullptr) - error->all(FLERR,"Trying to use compute force/tally without pair style"); + error->all(FLERR, "Trying to use compute force/tally without pair style"); else force->pair->add_tally_callback(this); if (comm->me == 0) { if (force->pair->single_enable == 0 || force->pair->manybody_flag) - error->warning(FLERR,"Compute force/tally used with incompatible pair style"); + error->warning(FLERR, "Compute force/tally used with incompatible pair style"); - if (force->bond || force->angle || force->dihedral - || force->improper || force->kspace) - error->warning(FLERR,"Compute force/tally only called from pair style"); + if (force->bond || force->angle || force->dihedral || force->improper || force->kspace) + error->warning(FLERR, "Compute force/tally only called from pair style"); } did_setup = -1; } @@ -99,51 +95,48 @@ void ComputeForceTally::pair_setup_callback(int, int) if (atom->nmax > nmax) { memory->destroy(fatom); nmax = atom->nmax; - memory->create(fatom,nmax,size_peratom_cols,"force/tally:fatom"); + memory->create(fatom, nmax, size_peratom_cols, "force/tally:fatom"); array_atom = fatom; } // clear storage - for (int i=0; i < ntotal; ++i) - for (int j=0; j < size_peratom_cols; ++j) - fatom[i][j] = 0.0; + for (int i = 0; i < ntotal; ++i) + for (int j = 0; j < size_peratom_cols; ++j) fatom[i][j] = 0.0; - for (int i=0; i < size_peratom_cols; ++i) - vector[i] = ftotal[i] = 0.0; + for (int i = 0; i < size_peratom_cols; ++i) vector[i] = ftotal[i] = 0.0; did_setup = update->ntimestep; } /* ---------------------------------------------------------------------- */ -void ComputeForceTally::pair_tally_callback(int i, int j, int nlocal, int newton, - double, double, double fpair, - double dx, double dy, double dz) +void ComputeForceTally::pair_tally_callback(int i, int j, int nlocal, int newton, double, double, + double fpair, double dx, double dy, double dz) { - const int * const mask = atom->mask; + const int *const mask = atom->mask; - if ( ((mask[i] & groupbit) && (mask[j] & groupbit2)) - || ((mask[i] & groupbit2) && (mask[j] & groupbit))) { + if (((mask[i] & groupbit) && (mask[j] & groupbit2)) || + ((mask[i] & groupbit2) && (mask[j] & groupbit))) { if (newton || i < nlocal) { if (mask[i] & groupbit) { - ftotal[0] += fpair*dx; - ftotal[1] += fpair*dy; - ftotal[2] += fpair*dz; + ftotal[0] += fpair * dx; + ftotal[1] += fpair * dy; + ftotal[2] += fpair * dz; } - fatom[i][0] += fpair*dx; - fatom[i][1] += fpair*dy; - fatom[i][2] += fpair*dz; + fatom[i][0] += fpair * dx; + fatom[i][1] += fpair * dy; + fatom[i][2] += fpair * dz; } if (newton || j < nlocal) { if (mask[j] & groupbit) { - ftotal[0] -= fpair*dx; - ftotal[1] -= fpair*dy; - ftotal[2] -= fpair*dz; + ftotal[0] -= fpair * dx; + ftotal[1] -= fpair * dy; + ftotal[2] -= fpair * dz; } - fatom[j][0] -= fpair*dx; - fatom[j][1] -= fpair*dy; - fatom[j][2] -= fpair*dz; + fatom[j][0] -= fpair * dx; + fatom[j][1] -= fpair * dy; + fatom[j][2] -= fpair * dz; } } } @@ -152,7 +145,7 @@ void ComputeForceTally::pair_tally_callback(int i, int j, int nlocal, int newton int ComputeForceTally::pack_reverse_comm(int n, int first, double *buf) { - int i,m,last; + int i, m, last; m = 0; last = first + n; @@ -168,7 +161,7 @@ int ComputeForceTally::pack_reverse_comm(int n, int first, double *buf) void ComputeForceTally::unpack_reverse_comm(int n, int *list, double *buf) { - int i,j,m; + int i, j, m; m = 0; for (i = 0; i < n; i++) { @@ -184,15 +177,14 @@ void ComputeForceTally::unpack_reverse_comm(int n, int *list, double *buf) double ComputeForceTally::compute_scalar() { invoked_scalar = update->ntimestep; - if ((did_setup != invoked_scalar) - || (update->eflag_global != invoked_scalar)) - error->all(FLERR,"Energy was not tallied on needed timestep"); + if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar)) + error->all(FLERR, "Energy was not tallied on needed timestep"); // sum accumulated forces across procs - MPI_Allreduce(ftotal,vector,size_peratom_cols,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(ftotal, vector, size_peratom_cols, MPI_DOUBLE, MPI_SUM, world); - scalar = sqrt(vector[0]*vector[0]+vector[1]*vector[1]+vector[2]*vector[2]); + scalar = sqrt(vector[0] * vector[0] + vector[1] * vector[1] + vector[2] * vector[2]); return scalar; } @@ -201,9 +193,8 @@ double ComputeForceTally::compute_scalar() void ComputeForceTally::compute_peratom() { invoked_peratom = update->ntimestep; - if ((did_setup != invoked_peratom) - || (update->eflag_global != invoked_peratom)) - error->all(FLERR,"Energy was not tallied on needed timestep"); + if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom)) + error->all(FLERR, "Energy was not tallied on needed timestep"); // collect contributions from ghost atoms @@ -213,8 +204,7 @@ void ComputeForceTally::compute_peratom() // clear out ghost atom data after it has been collected to local atoms const int nall = atom->nlocal + atom->nghost; for (int i = atom->nlocal; i < nall; ++i) - for (int j = 0; j < size_peratom_cols; ++j) - fatom[i][j] = 0.0; + for (int j = 0; j < size_peratom_cols; ++j) fatom[i][j] = 0.0; } } @@ -224,7 +214,6 @@ void ComputeForceTally::compute_peratom() double ComputeForceTally::memory_usage() { - double bytes = (nmax < 0) ? 0 : nmax*size_peratom_cols * sizeof(double); + double bytes = (nmax < 0) ? 0 : nmax * (double)size_peratom_cols * sizeof(double); return bytes; } - diff --git a/src/TALLY/compute_heat_flux_tally.cpp b/src/TALLY/compute_heat_flux_tally.cpp index 96456bf775..7bff99eeb7 100644 --- a/src/TALLY/compute_heat_flux_tally.cpp +++ b/src/TALLY/compute_heat_flux_tally.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -15,26 +14,25 @@ #include "compute_heat_flux_tally.h" #include "atom.h" -#include "group.h" -#include "pair.h" -#include "update.h" -#include "memory.h" +#include "comm.h" #include "error.h" #include "force.h" -#include "comm.h" +#include "group.h" +#include "memory.h" +#include "pair.h" +#include "update.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputeHeatFluxTally::ComputeHeatFluxTally(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg) + Compute(lmp, narg, arg) { - if (narg < 4) error->all(FLERR,"Illegal compute heat/flux/tally command"); + if (narg < 4) error->all(FLERR, "Illegal compute heat/flux/tally command"); igroup2 = group->find(arg[3]); - if (igroup2 == -1) - error->all(FLERR,"Could not find compute heat/flux/tally second group ID"); + if (igroup2 == -1) error->all(FLERR, "Could not find compute heat/flux/tally second group ID"); groupbit2 = group->bitmask[igroup2]; vector_flag = 1; @@ -44,7 +42,7 @@ ComputeHeatFluxTally::ComputeHeatFluxTally(LAMMPS *lmp, int narg, char **arg) : comm_reverse = 7; extvector = 1; size_vector = 6; - peflag = 1; // we need Pair::ev_tally() to be run + peflag = 1; // we need Pair::ev_tally() to be run did_setup = 0; invoked_peratom = invoked_scalar = -1; @@ -71,17 +69,16 @@ ComputeHeatFluxTally::~ComputeHeatFluxTally() void ComputeHeatFluxTally::init() { if (force->pair == nullptr) - error->all(FLERR,"Trying to use compute heat/flux/tally without pair style"); + error->all(FLERR, "Trying to use compute heat/flux/tally without pair style"); else force->pair->add_tally_callback(this); if (comm->me == 0) { if (force->pair->single_enable == 0 || force->pair->manybody_flag) - error->warning(FLERR,"Compute heat/flux/tally used with incompatible pair style"); + error->warning(FLERR, "Compute heat/flux/tally used with incompatible pair style"); - if (force->bond || force->angle || force->dihedral - || force->improper || force->kspace) - error->warning(FLERR,"Compute heat/flux/tally only called from pair style"); + if (force->bond || force->angle || force->dihedral || force->improper || force->kspace) + error->warning(FLERR, "Compute heat/flux/tally only called from pair style"); } did_setup = -1; } @@ -102,13 +99,13 @@ void ComputeHeatFluxTally::pair_setup_callback(int, int) memory->destroy(stress); memory->destroy(eatom); nmax = atom->nmax; - memory->create(stress,nmax,6,"heat/flux/tally:stress"); - memory->create(eatom,nmax,"heat/flux/tally:eatom"); + memory->create(stress, nmax, 6, "heat/flux/tally:stress"); + memory->create(eatom, nmax, "heat/flux/tally:eatom"); } // clear storage - for (int i=0; i < ntotal; ++i) { + for (int i = 0; i < ntotal; ++i) { eatom[i] = 0.0; stress[i][0] = 0.0; stress[i][1] = 0.0; @@ -118,30 +115,29 @@ void ComputeHeatFluxTally::pair_setup_callback(int, int) stress[i][5] = 0.0; } - for (int i=0; i < size_vector; ++i) - vector[i] = heatj[i] = 0.0; + for (int i = 0; i < size_vector; ++i) vector[i] = heatj[i] = 0.0; did_setup = update->ntimestep; } /* ---------------------------------------------------------------------- */ -void ComputeHeatFluxTally::pair_tally_callback(int i, int j, int nlocal, int newton, - double evdwl, double ecoul, double fpair, - double dx, double dy, double dz) +void ComputeHeatFluxTally::pair_tally_callback(int i, int j, int nlocal, int newton, double evdwl, + double ecoul, double fpair, double dx, double dy, + double dz) { - const int * const mask = atom->mask; + const int *const mask = atom->mask; - if ( ((mask[i] & groupbit) && (mask[j] & groupbit2)) - || ((mask[i] & groupbit2) && (mask[j] & groupbit))) { + if (((mask[i] & groupbit) && (mask[j] & groupbit2)) || + ((mask[i] & groupbit2) && (mask[j] & groupbit))) { const double epairhalf = 0.5 * (evdwl + ecoul); fpair *= 0.5; - const double v0 = dx*dx*fpair; // dx*fpair = Fij_x - const double v1 = dy*dy*fpair; - const double v2 = dz*dz*fpair; - const double v3 = dx*dy*fpair; - const double v4 = dx*dz*fpair; - const double v5 = dy*dz*fpair; + const double v0 = dx * dx * fpair; // dx*fpair = Fij_x + const double v1 = dy * dy * fpair; + const double v2 = dz * dz * fpair; + const double v3 = dx * dy * fpair; + const double v4 = dx * dz * fpair; + const double v5 = dy * dz * fpair; if (newton || i < nlocal) { eatom[i] += epairhalf; @@ -168,7 +164,7 @@ void ComputeHeatFluxTally::pair_tally_callback(int i, int j, int nlocal, int new int ComputeHeatFluxTally::pack_reverse_comm(int n, int first, double *buf) { - int i,m,last; + int i, m, last; m = 0; last = first + n; @@ -188,7 +184,7 @@ int ComputeHeatFluxTally::pack_reverse_comm(int n, int first, double *buf) void ComputeHeatFluxTally::unpack_reverse_comm(int n, int *list, double *buf) { - int i,j,m; + int i, j, m; m = 0; for (i = 0; i < n; i++) { @@ -209,7 +205,7 @@ void ComputeHeatFluxTally::compute_vector() { invoked_vector = update->ntimestep; if ((did_setup != invoked_vector) || (update->eflag_global != invoked_vector)) - error->all(FLERR,"Energy was not tallied on needed timestep"); + error->all(FLERR, "Energy was not tallied on needed timestep"); // collect contributions from ghost atoms @@ -244,26 +240,28 @@ void ComputeHeatFluxTally::compute_vector() double *rmass = atom->rmass; int *type = atom->type; - double jc[3] = {0.0,0.0,0.0}; - double jv[3] = {0.0,0.0,0.0}; + double jc[3] = {0.0, 0.0, 0.0}; + double jv[3] = {0.0, 0.0, 0.0}; for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - const double * const vi = v[i]; - const double * const si = stress[i]; + const double *const vi = v[i]; + const double *const si = stress[i]; double ke_i; - if (rmass) ke_i = pfactor * rmass[i]; - else ke_i = pfactor * mass[type[i]]; - ke_i *= (vi[0]*vi[0] + vi[1]*vi[1] + vi[2]*vi[2]); + if (rmass) + ke_i = pfactor * rmass[i]; + else + ke_i = pfactor * mass[type[i]]; + ke_i *= (vi[0] * vi[0] + vi[1] * vi[1] + vi[2] * vi[2]); ke_i += eatom[i]; - jc[0] += ke_i*vi[0]; - jc[1] += ke_i*vi[1]; - jc[2] += ke_i*vi[2]; - jv[0] += si[0]*vi[0] + si[3]*vi[1] + si[4]*vi[2]; - jv[1] += si[3]*vi[0] + si[1]*vi[1] + si[5]*vi[2]; - jv[2] += si[4]*vi[0] + si[5]*vi[1] + si[2]*vi[2]; + jc[0] += ke_i * vi[0]; + jc[1] += ke_i * vi[1]; + jc[2] += ke_i * vi[2]; + jv[0] += si[0] * vi[0] + si[3] * vi[1] + si[4] * vi[2]; + jv[1] += si[3] * vi[0] + si[1] * vi[1] + si[5] * vi[2]; + jv[2] += si[4] * vi[0] + si[5] * vi[1] + si[2] * vi[2]; } } @@ -274,7 +272,7 @@ void ComputeHeatFluxTally::compute_vector() heatj[3] = jc[0]; heatj[4] = jc[1]; heatj[5] = jc[2]; - MPI_Allreduce(heatj,vector,size_vector,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(heatj, vector, size_vector, MPI_DOUBLE, MPI_SUM, world); } /* ---------------------------------------------------------------------- @@ -283,7 +281,6 @@ void ComputeHeatFluxTally::compute_vector() double ComputeHeatFluxTally::memory_usage() { - double bytes = (nmax < 0) ? 0 : nmax*comm_reverse * sizeof(double); + double bytes = (nmax < 0) ? 0 : nmax * (double)comm_reverse * sizeof(double); return bytes; } - diff --git a/src/TALLY/compute_heat_flux_virial_tally.cpp b/src/TALLY/compute_heat_flux_virial_tally.cpp index 1a594c1b36..8605b9c546 100644 --- a/src/TALLY/compute_heat_flux_virial_tally.cpp +++ b/src/TALLY/compute_heat_flux_virial_tally.cpp @@ -233,6 +233,6 @@ void ComputeHeatFluxVirialTally::compute_peratom() double ComputeHeatFluxVirialTally::memory_usage() { - double bytes = (nmax < 0) ? 0 : nmax * size_peratom_cols * sizeof(double); + double bytes = (nmax < 0) ? 0 : nmax * (double)size_peratom_cols * sizeof(double); return bytes; } diff --git a/src/TALLY/compute_pe_mol_tally.cpp b/src/TALLY/compute_pe_mol_tally.cpp index 329c9ff429..fc3efb272b 100644 --- a/src/TALLY/compute_pe_mol_tally.cpp +++ b/src/TALLY/compute_pe_mol_tally.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -15,25 +14,23 @@ #include "compute_pe_mol_tally.h" #include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" #include "group.h" #include "pair.h" #include "update.h" -#include "error.h" -#include "force.h" -#include "comm.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -ComputePEMolTally::ComputePEMolTally(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg) +ComputePEMolTally::ComputePEMolTally(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg < 4) error->all(FLERR,"Illegal compute pe/mol/tally command"); + if (narg < 4) error->all(FLERR, "Illegal compute pe/mol/tally command"); igroup2 = group->find(arg[3]); - if (igroup2 == -1) - error->all(FLERR,"Could not find compute pe/mol/tally second group ID"); + if (igroup2 == -1) error->all(FLERR, "Could not find compute pe/mol/tally second group ID"); groupbit2 = group->bitmask[igroup2]; vector_flag = 1; @@ -42,7 +39,7 @@ ComputePEMolTally::ComputePEMolTally(LAMMPS *lmp, int narg, char **arg) : dynamic_group_allow = 0; extvector = 1; - peflag = 1; // we need Pair::ev_tally() to be run + peflag = 1; // we need Pair::ev_tally() to be run did_setup = invoked_vector = -1; vector = new double[size_vector]; @@ -61,20 +58,18 @@ ComputePEMolTally::~ComputePEMolTally() void ComputePEMolTally::init() { if (force->pair == nullptr) - error->all(FLERR,"Trying to use compute pe/mol/tally without pair style"); + error->all(FLERR, "Trying to use compute pe/mol/tally without pair style"); else force->pair->add_tally_callback(this); - if (atom->molecule_flag == 0) - error->all(FLERR,"Compute pe/mol/tally requires molecule IDs"); + if (atom->molecule_flag == 0) error->all(FLERR, "Compute pe/mol/tally requires molecule IDs"); if (comm->me == 0) { if (force->pair->single_enable == 0 || force->pair->manybody_flag) - error->warning(FLERR,"Compute pe/mol/tally used with incompatible pair style"); + error->warning(FLERR, "Compute pe/mol/tally used with incompatible pair style"); - if (force->bond || force->angle || force->dihedral - || force->improper || force->kspace) - error->warning(FLERR,"Compute pe/mol/tally only called from pair style"); + if (force->bond || force->angle || force->dihedral || force->improper || force->kspace) + error->warning(FLERR, "Compute pe/mol/tally only called from pair style"); } did_setup = -1; } @@ -93,29 +88,33 @@ void ComputePEMolTally::pair_setup_callback(int, int) } /* ---------------------------------------------------------------------- */ -void ComputePEMolTally::pair_tally_callback(int i, int j, int nlocal, int newton, - double evdwl, double ecoul, double, - double, double, double) +void ComputePEMolTally::pair_tally_callback(int i, int j, int nlocal, int newton, double evdwl, + double ecoul, double, double, double, double) { - const int * const mask = atom->mask; - const tagint * const molid = atom->molecule; + const int *const mask = atom->mask; + const tagint *const molid = atom->molecule; - if ( ((mask[i] & groupbit) && (mask[j] & groupbit2)) - || ((mask[i] & groupbit2) && (mask[j] & groupbit))) { + if (((mask[i] & groupbit) && (mask[j] & groupbit2)) || + ((mask[i] & groupbit2) && (mask[j] & groupbit))) { - evdwl *= 0.5; ecoul *= 0.5; + evdwl *= 0.5; + ecoul *= 0.5; if (newton || i < nlocal) { if (molid[i] == molid[j]) { - etotal[0] += evdwl; etotal[1] += ecoul; + etotal[0] += evdwl; + etotal[1] += ecoul; } else { - etotal[2] += evdwl; etotal[3] += ecoul; + etotal[2] += evdwl; + etotal[3] += ecoul; } } if (newton || j < nlocal) { if (molid[i] == molid[j]) { - etotal[0] += evdwl; etotal[1] += ecoul; + etotal[0] += evdwl; + etotal[1] += ecoul; } else { - etotal[2] += evdwl; etotal[3] += ecoul; + etotal[2] += evdwl; + etotal[3] += ecoul; } } } @@ -127,10 +126,9 @@ void ComputePEMolTally::compute_vector() { invoked_vector = update->ntimestep; if ((did_setup != invoked_vector) || (update->eflag_global != invoked_vector)) - error->all(FLERR,"Energy was not tallied on needed timestep"); + error->all(FLERR, "Energy was not tallied on needed timestep"); // sum accumulated energies across procs - MPI_Allreduce(etotal,vector,size_vector,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(etotal, vector, size_vector, MPI_DOUBLE, MPI_SUM, world); } - diff --git a/src/TALLY/compute_pe_tally.cpp b/src/TALLY/compute_pe_tally.cpp index dae233f830..07cb500e44 100644 --- a/src/TALLY/compute_pe_tally.cpp +++ b/src/TALLY/compute_pe_tally.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -15,26 +14,24 @@ #include "compute_pe_tally.h" #include "atom.h" -#include "group.h" -#include "pair.h" -#include "update.h" -#include "memory.h" +#include "comm.h" #include "error.h" #include "force.h" -#include "comm.h" +#include "group.h" +#include "memory.h" +#include "pair.h" +#include "update.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -ComputePETally::ComputePETally(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg) +ComputePETally::ComputePETally(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg < 4) error->all(FLERR,"Illegal compute pe/tally command"); + if (narg < 4) error->all(FLERR, "Illegal compute pe/tally command"); igroup2 = group->find(arg[3]); - if (igroup2 == -1) - error->all(FLERR,"Could not find compute pe/tally second group ID"); + if (igroup2 == -1) error->all(FLERR, "Could not find compute pe/tally second group ID"); groupbit2 = group->bitmask[igroup2]; scalar_flag = 1; @@ -45,7 +42,7 @@ ComputePETally::ComputePETally(LAMMPS *lmp, int narg, char **arg) : comm_reverse = size_peratom_cols = 2; extscalar = 1; - peflag = 1; // we need Pair::ev_tally() to be run + peflag = 1; // we need Pair::ev_tally() to be run did_setup = invoked_peratom = invoked_scalar = -1; nmax = -1; @@ -67,17 +64,16 @@ ComputePETally::~ComputePETally() void ComputePETally::init() { if (force->pair == nullptr) - error->all(FLERR,"Trying to use compute pe/tally without a pair style"); + error->all(FLERR, "Trying to use compute pe/tally without a pair style"); else force->pair->add_tally_callback(this); if (comm->me == 0) { if (force->pair->single_enable == 0 || force->pair->manybody_flag) - error->warning(FLERR,"Compute pe/tally used with incompatible pair style"); + error->warning(FLERR, "Compute pe/tally used with incompatible pair style"); - if (force->bond || force->angle || force->dihedral - || force->improper || force->kspace) - error->warning(FLERR,"Compute pe/tally only called from pair style"); + if (force->bond || force->angle || force->dihedral || force->improper || force->kspace) + error->warning(FLERR, "Compute pe/tally only called from pair style"); } did_setup = -1; } @@ -98,14 +94,13 @@ void ComputePETally::pair_setup_callback(int, int) if (atom->nmax > nmax) { memory->destroy(eatom); nmax = atom->nmax; - memory->create(eatom,nmax,size_peratom_cols,"pe/tally:eatom"); + memory->create(eatom, nmax, size_peratom_cols, "pe/tally:eatom"); array_atom = eatom; } // clear storage - for (int i=0; i < ntotal; ++i) - eatom[i][0] = eatom[i][1] = 0.0; + for (int i = 0; i < ntotal; ++i) eatom[i][0] = eatom[i][1] = 0.0; vector[0] = etotal[0] = vector[1] = etotal[1] = 0.0; @@ -113,23 +108,27 @@ void ComputePETally::pair_setup_callback(int, int) } /* ---------------------------------------------------------------------- */ -void ComputePETally::pair_tally_callback(int i, int j, int nlocal, int newton, - double evdwl, double ecoul, double, - double, double, double) +void ComputePETally::pair_tally_callback(int i, int j, int nlocal, int newton, double evdwl, + double ecoul, double, double, double, double) { - const int * const mask = atom->mask; + const int *const mask = atom->mask; - if ( ((mask[i] & groupbit) && (mask[j] & groupbit2)) - || ((mask[i] & groupbit2) && (mask[j] & groupbit))) { + if (((mask[i] & groupbit) && (mask[j] & groupbit2)) || + ((mask[i] & groupbit2) && (mask[j] & groupbit))) { - evdwl *= 0.5; ecoul *= 0.5; + evdwl *= 0.5; + ecoul *= 0.5; if (newton || i < nlocal) { - etotal[0] += evdwl; eatom[i][0] += evdwl; - etotal[1] += ecoul; eatom[i][1] += ecoul; + etotal[0] += evdwl; + eatom[i][0] += evdwl; + etotal[1] += ecoul; + eatom[i][1] += ecoul; } if (newton || j < nlocal) { - etotal[0] += evdwl; eatom[j][0] += evdwl; - etotal[1] += ecoul; eatom[j][1] += ecoul; + etotal[0] += evdwl; + eatom[j][0] += evdwl; + etotal[1] += ecoul; + eatom[j][1] += ecoul; } } } @@ -138,7 +137,7 @@ void ComputePETally::pair_tally_callback(int i, int j, int nlocal, int newton, int ComputePETally::pack_reverse_comm(int n, int first, double *buf) { - int i,m,last; + int i, m, last; m = 0; last = first + n; @@ -153,7 +152,7 @@ int ComputePETally::pack_reverse_comm(int n, int first, double *buf) void ComputePETally::unpack_reverse_comm(int n, int *list, double *buf) { - int i,j,m; + int i, j, m; m = 0; for (i = 0; i < n; i++) { @@ -168,15 +167,14 @@ void ComputePETally::unpack_reverse_comm(int n, int *list, double *buf) double ComputePETally::compute_scalar() { invoked_scalar = update->ntimestep; - if ((did_setup != invoked_scalar) - || (update->eflag_global != invoked_scalar)) - error->all(FLERR,"Energy was not tallied on needed timestep"); + if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar)) + error->all(FLERR, "Energy was not tallied on needed timestep"); // sum accumulated energies across procs - MPI_Allreduce(etotal,vector,size_peratom_cols,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(etotal, vector, size_peratom_cols, MPI_DOUBLE, MPI_SUM, world); - scalar = vector[0]+vector[1]; + scalar = vector[0] + vector[1]; return scalar; } @@ -185,9 +183,8 @@ double ComputePETally::compute_scalar() void ComputePETally::compute_peratom() { invoked_peratom = update->ntimestep; - if ((did_setup != invoked_peratom) - || (update->eflag_global != invoked_peratom)) - error->all(FLERR,"Energy was not tallied on needed timestep"); + if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom)) + error->all(FLERR, "Energy was not tallied on needed timestep"); // collect contributions from ghost atoms @@ -196,8 +193,7 @@ void ComputePETally::compute_peratom() // clear out ghost atom data after it has been collected to local atoms const int nall = atom->nlocal + atom->nghost; - for (int i = atom->nlocal; i < nall; ++i) - eatom[i][0] = eatom[i][1] = 0.0; + for (int i = atom->nlocal; i < nall; ++i) eatom[i][0] = eatom[i][1] = 0.0; } } @@ -207,7 +203,6 @@ void ComputePETally::compute_peratom() double ComputePETally::memory_usage() { - double bytes = (nmax < 0) ? 0 : nmax*size_peratom_cols * sizeof(double); + double bytes = (nmax < 0) ? 0 : nmax * (double)size_peratom_cols * sizeof(double); return bytes; } - diff --git a/src/TALLY/compute_stress_tally.cpp b/src/TALLY/compute_stress_tally.cpp index 8ae42ddf02..dea65ade26 100644 --- a/src/TALLY/compute_stress_tally.cpp +++ b/src/TALLY/compute_stress_tally.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -15,27 +14,25 @@ #include "compute_stress_tally.h" #include "atom.h" -#include "group.h" -#include "pair.h" -#include "update.h" -#include "memory.h" -#include "error.h" -#include "force.h" #include "comm.h" #include "domain.h" +#include "error.h" +#include "force.h" +#include "group.h" +#include "memory.h" +#include "pair.h" +#include "update.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -ComputeStressTally::ComputeStressTally(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg) +ComputeStressTally::ComputeStressTally(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg < 4) error->all(FLERR,"Illegal compute stress/tally command"); + if (narg < 4) error->all(FLERR, "Illegal compute stress/tally command"); igroup2 = group->find(arg[3]); - if (igroup2 == -1) - error->all(FLERR,"Could not find compute stress/tally second group ID"); + if (igroup2 == -1) error->all(FLERR, "Could not find compute stress/tally second group ID"); groupbit2 = group->bitmask[igroup2]; scalar_flag = 1; @@ -46,7 +43,7 @@ ComputeStressTally::ComputeStressTally(LAMMPS *lmp, int narg, char **arg) : comm_reverse = size_peratom_cols = 6; extscalar = 0; - peflag = 1; // we need Pair::ev_tally() to be run + peflag = 1; // we need Pair::ev_tally() to be run did_setup = invoked_peratom = invoked_scalar = -1; nmax = -1; @@ -70,17 +67,16 @@ ComputeStressTally::~ComputeStressTally() void ComputeStressTally::init() { if (force->pair == nullptr) - error->all(FLERR,"Trying to use compute stress/tally without pair style"); + error->all(FLERR, "Trying to use compute stress/tally without pair style"); else force->pair->add_tally_callback(this); if (comm->me == 0) { if (force->pair->single_enable == 0 || force->pair->manybody_flag) - error->warning(FLERR,"Compute stress/tally used with incompatible pair style"); + error->warning(FLERR, "Compute stress/tally used with incompatible pair style"); - if (force->bond || force->angle || force->dihedral - || force->improper || force->kspace) - error->warning(FLERR,"Compute stress/tally only called from pair style"); + if (force->bond || force->angle || force->dihedral || force->improper || force->kspace) + error->warning(FLERR, "Compute stress/tally only called from pair style"); } did_setup = -1; } @@ -101,55 +97,64 @@ void ComputeStressTally::pair_setup_callback(int, int) if (atom->nmax > nmax) { memory->destroy(stress); nmax = atom->nmax; - memory->create(stress,nmax,size_peratom_cols,"stress/tally:stress"); + memory->create(stress, nmax, size_peratom_cols, "stress/tally:stress"); array_atom = stress; } // clear storage - for (int i=0; i < ntotal; ++i) - for (int j=0; j < size_peratom_cols; ++j) - stress[i][j] = 0.0; + for (int i = 0; i < ntotal; ++i) + for (int j = 0; j < size_peratom_cols; ++j) stress[i][j] = 0.0; - for (int i=0; i < size_peratom_cols; ++i) - vector[i] = virial[i] = 0.0; + for (int i = 0; i < size_peratom_cols; ++i) vector[i] = virial[i] = 0.0; did_setup = update->ntimestep; } /* ---------------------------------------------------------------------- */ -void ComputeStressTally::pair_tally_callback(int i, int j, int nlocal, int newton, - double, double, double fpair, - double dx, double dy, double dz) +void ComputeStressTally::pair_tally_callback(int i, int j, int nlocal, int newton, double, double, + double fpair, double dx, double dy, double dz) { - const int * const mask = atom->mask; + const int *const mask = atom->mask; - if ( ((mask[i] & groupbit) && (mask[j] & groupbit2)) - || ((mask[i] & groupbit2) && (mask[j] & groupbit))) { + if (((mask[i] & groupbit) && (mask[j] & groupbit2)) || + ((mask[i] & groupbit2) && (mask[j] & groupbit))) { fpair *= 0.5; - const double v0 = dx*dx*fpair; - const double v1 = dy*dy*fpair; - const double v2 = dz*dz*fpair; - const double v3 = dx*dy*fpair; - const double v4 = dx*dz*fpair; - const double v5 = dy*dz*fpair; + const double v0 = dx * dx * fpair; + const double v1 = dy * dy * fpair; + const double v2 = dz * dz * fpair; + const double v3 = dx * dy * fpair; + const double v4 = dx * dz * fpair; + const double v5 = dy * dz * fpair; if (newton || i < nlocal) { - virial[0] += v0; stress[i][0] += v0; - virial[1] += v1; stress[i][1] += v1; - virial[2] += v2; stress[i][2] += v2; - virial[3] += v3; stress[i][3] += v3; - virial[4] += v4; stress[i][4] += v4; - virial[5] += v5; stress[i][5] += v5; + virial[0] += v0; + stress[i][0] += v0; + virial[1] += v1; + stress[i][1] += v1; + virial[2] += v2; + stress[i][2] += v2; + virial[3] += v3; + stress[i][3] += v3; + virial[4] += v4; + stress[i][4] += v4; + virial[5] += v5; + stress[i][5] += v5; } if (newton || j < nlocal) { - virial[0] += v0; stress[j][0] += v0; - virial[1] += v1; stress[j][1] += v1; - virial[2] += v2; stress[j][2] += v2; - virial[3] += v3; stress[j][3] += v3; - virial[4] += v4; stress[j][4] += v4; - virial[5] += v5; stress[j][5] += v5; + virial[0] += v0; + stress[j][0] += v0; + virial[1] += v1; + stress[j][1] += v1; + virial[2] += v2; + stress[j][2] += v2; + virial[3] += v3; + stress[j][3] += v3; + virial[4] += v4; + stress[j][4] += v4; + virial[5] += v5; + stress[j][5] += v5; } } } @@ -158,7 +163,7 @@ void ComputeStressTally::pair_tally_callback(int i, int j, int nlocal, int newto int ComputeStressTally::pack_reverse_comm(int n, int first, double *buf) { - int i,m,last; + int i, m, last; m = 0; last = first + n; @@ -177,7 +182,7 @@ int ComputeStressTally::pack_reverse_comm(int n, int first, double *buf) void ComputeStressTally::unpack_reverse_comm(int n, int *list, double *buf) { - int i,j,m; + int i, j, m; m = 0; for (i = 0; i < n; i++) { @@ -196,18 +201,17 @@ void ComputeStressTally::unpack_reverse_comm(int n, int *list, double *buf) double ComputeStressTally::compute_scalar() { invoked_scalar = update->ntimestep; - if ((did_setup != invoked_scalar) - || (update->eflag_global != invoked_scalar)) - error->all(FLERR,"Energy was not tallied on needed timestep"); + if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar)) + error->all(FLERR, "Energy was not tallied on needed timestep"); // sum accumulated forces across procs - MPI_Allreduce(virial,vector,size_peratom_cols,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(virial, vector, size_peratom_cols, MPI_DOUBLE, MPI_SUM, world); if (domain->dimension == 3) - scalar = (vector[0]+vector[1]+vector[2])/3.0; + scalar = (vector[0] + vector[1] + vector[2]) / 3.0; else - scalar = (vector[0]+vector[1])/2.0; + scalar = (vector[0] + vector[1]) / 2.0; return scalar; } @@ -217,9 +221,8 @@ double ComputeStressTally::compute_scalar() void ComputeStressTally::compute_peratom() { invoked_peratom = update->ntimestep; - if ((did_setup != invoked_peratom) - || (update->eflag_global != invoked_peratom)) - error->all(FLERR,"Energy was not tallied on needed timestep"); + if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom)) + error->all(FLERR, "Energy was not tallied on needed timestep"); // collect contributions from ghost atoms @@ -228,8 +231,7 @@ void ComputeStressTally::compute_peratom() const int nall = atom->nlocal + atom->nghost; for (int i = atom->nlocal; i < nall; ++i) - for (int j = 0; j < size_peratom_cols; ++j) - stress[i][j] = 0.0; + for (int j = 0; j < size_peratom_cols; ++j) stress[i][j] = 0.0; } // convert to stress*volume units = -pressure*volume @@ -251,7 +253,6 @@ void ComputeStressTally::compute_peratom() double ComputeStressTally::memory_usage() { - double bytes = (nmax < 0) ? 0 : nmax*size_peratom_cols * sizeof(double); + double bytes = (nmax < 0) ? 0 : nmax * (double)size_peratom_cols * sizeof(double); return bytes; } -